methyl 2-{8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 434742
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCc1ccc(cc1)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O6/c1-34-22-8-6-19(7-9-22)10-13-29-25(33)28(18-23(31)35-2)24(32)26(29)11-14-27(15-12-26)17-20-4-3-5-21(30)16-20/h3-9,16,30H,10-15,17-18H2,1-2H3
• InChIKey: QHQIPZLVEWUAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl {8-(3-hydroxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49707103
• LogD (pH = 7.4): 1.2715788
• Log P: 1.9403766
• 摩尔折射率: 129.6084 cm^3
• 极化性: 50.265327 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 7